data_stron _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca0.42 H8 Fe0.05 Mn1.95 O17 Si3.98 Sr1.61' _chemical_formula_weight 659.69 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca' 'Ca' 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sr' 'Sr' -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 5 _space_group_name_H-M_alt 'C 2' _space_group_name_Hall 'C 2y' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 9.1575(4) _cell_length_b 6.2857(4) _cell_length_c 12.0431(6) _cell_angle_alpha 90 _cell_angle_beta 91.744(4) _cell_angle_gamma 90 _cell_volume 692.90(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.162 _exptl_crystal_F_000 639 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.070 _exptl_crystal_size_mid 0.070 _exptl_crystal_size_min 0.060 _exptl_absorpt_coefficient_mu 8.558 _shelx_estimated_absorpt_T_min 0.586 _shelx_estimated_absorpt_T_max 0.628 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 9249 _diffrn_reflns_av_unetI/netI 0.0241 _diffrn_reflns_av_R_equivalents 0.0246 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.385 _diffrn_reflns_theta_max 32.523 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.860 _diffrn_reflns_point_group_measured_fraction_full 0.907 _reflns_number_total 2178 _reflns_number_gt 2009 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.600 _reflns_Friedel_fraction_max 0.699 _reflns_Friedel_fraction_full 0.798 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. Completness statistics refer to single and composite reflections containing twin component 1 only. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refined as a 2-component inversion twin. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.1436P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.076(11) _chemical_absolute_configuration ? _refine_ls_number_reflns 2178 _refine_ls_number_parameters 128 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0232 _refine_ls_R_factor_gt 0.0202 _refine_ls_wR_factor_ref 0.0483 _refine_ls_wR_factor_gt 0.0475 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group MSR Sr 0.70695(3) 0.01489(9) 0.26375(2) 0.01236(7) Uani 0.79506(13) 1 d . . P . . MCA Ca 0.70695(3) 0.01489(9) 0.26375(2) 0.01236(7) Uani 0.20494(13) 1 d . . P . . Mn Mn 0.25005(9) 0.26637(15) 0.00001(8) 0.00709(8) Uani 1 1 d . . . . . Si1 Si 0.03705(7) 0.0160(3) 0.14977(5) 0.00670(12) Uani 1 1 d . . . . . Si2 Si 0.10478(8) 0.0054(3) 0.39818(6) 0.01030(17) Uani 1 1 d . . . . . O1 O 0.87493(18) 0.0163(7) 0.09248(14) 0.0097(3) Uani 1 1 d . . . . . O2 O 0.00034(19) 0.0194(8) 0.28484(14) 0.0118(3) Uani 1 1 d . . . . . O3 O 0.1325(3) 0.2294(5) 0.1265(3) 0.0099(7) Uani 1 1 d . . . . . O4 O 0.8684(3) 0.8039(6) 0.8746(3) 0.0091(7) Uani 1 1 d . . . . . O5 O 0.000000 -0.0468(6) 0.500000 0.0236(9) Uani 1 2 d S T P . . O6 O 0.2253(3) -0.1751(5) 0.3884(2) 0.0152(5) Uani 1 1 d . . . . . O7 O 0.1732(4) 0.2423(5) 0.4143(3) 0.0231(7) Uani 1 1 d . . . . . O8 O 0.36530(19) 0.0160(8) 0.04539(16) 0.0091(3) Uani 1 1 d . . . . . O9 O 0.4328(3) 0.0404(8) 0.2775(2) 0.0278(8) Uani 1 1 d . . . . . H1 H 0.202(7) 0.253(10) 0.463(5) 0.040 Uiso 1 1 d . U . . . H2 H 0.413(5) -0.017(13) 0.045(4) 0.040 Uiso 1 1 d . U . . . H3 H 0.384(6) -0.053(9) 0.319(4) 0.040 Uiso 1 1 d . U . . . H4 H 0.408(6) 0.068(11) 0.232(4) 0.040 Uiso 1 1 d . U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 MSR 0.01615(13) 0.01279(14) 0.00829(11) -0.0011(3) 0.00274(8) -0.0046(3) MCA 0.01615(13) 0.01279(14) 0.00829(11) -0.0011(3) 0.00274(8) -0.0046(3) Mn 0.00791(15) 0.00685(18) 0.00658(15) 0.00046(12) 0.00147(12) 0.00033(12) Si1 0.0068(3) 0.0078(3) 0.0056(3) -0.0014(6) 0.00028(19) 0.0008(6) Si2 0.0132(3) 0.0125(5) 0.0052(3) 0.0000(6) -0.0003(2) -0.0018(6) O1 0.0080(7) 0.0111(9) 0.0097(7) 0.0011(18) -0.0018(6) -0.0021(17) O2 0.0108(8) 0.0173(10) 0.0074(7) 0.0008(18) -0.0002(6) -0.0002(17) O3 0.0102(14) 0.0089(18) 0.0106(16) -0.0012(13) 0.0031(13) -0.0009(13) O4 0.0103(14) 0.0107(18) 0.0065(14) -0.0006(13) 0.0008(12) -0.0023(13) O5 0.034(2) 0.027(2) 0.0109(15) 0.000 0.0099(14) 0.000 O6 0.0170(12) 0.0165(14) 0.0120(11) 0.0006(10) -0.0026(9) 0.0042(11) O7 0.0370(18) 0.0170(15) 0.0145(14) -0.0006(11) -0.0108(12) -0.0073(13) O8 0.0077(8) 0.0092(9) 0.0103(7) 0.0010(17) 0.0004(6) 0.0032(17) O9 0.0215(12) 0.036(2) 0.0259(13) -0.0009(18) 0.0061(10) -0.0088(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag MSR O6 2.462(3) 3 ? MSR O3 2.520(3) 3_545 ? MSR O7 2.520(3) 3_545 ? MSR O9 2.526(3) . ? MSR O4 2.546(3) 4_646 ? MSR O1 2.6104(17) . ? MSR O2 2.6911(18) 1_655 ? MSR Si1 3.3578(7) 1_655 ? MSR Mn 3.5722(10) 3_545 ? MSR Mn 3.5806(10) 2_655 ? MSR Si2 3.6186(19) 3 ? MSR Si2 3.7209(19) 3_545 ? MSR H4 2.77(6) . ? Mn O4 1.900(3) 3_444 ? Mn O3 1.906(3) . ? Mn O8 1.960(4) 4 ? Mn O8 1.963(4) . ? Mn O1 2.222(3) 3_455 ? Mn O1 2.223(3) 2_655 ? Mn Mn 3.1428(2) 4_545 ? Mn Mn 3.1429(2) 4 ? Si1 O1 1.6179(18) 1_455 ? Si1 O4 1.621(4) 2_646 ? Si1 O3 1.630(4) . ? Si1 O2 1.6712(18) . ? Si2 O6 1.590(3) . ? Si2 O5 1.6135(11) . ? Si2 O7 1.625(4) . ? Si2 O2 1.6450(19) . ? Si2 H1 1.95(6) . ? O7 H1 0.65(5) . ? O8 H2 0.48(6) . ? O9 H3 0.90(6) . ? O9 H4 0.61(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O6 MSR O3 167.31(9) 3 3_545 ? O6 MSR O7 96.16(10) 3 3_545 ? O3 MSR O7 87.19(10) 3_545 3_545 ? O6 MSR O9 87.68(12) 3 . ? O3 MSR O9 80.70(12) 3_545 . ? O7 MSR O9 81.51(13) 3_545 . ? O6 MSR O4 81.17(10) 3 4_646 ? O3 MSR O4 90.92(6) 3_545 4_646 ? O7 MSR O4 156.79(10) 3_545 4_646 ? O9 MSR O4 75.36(12) . 4_646 ? O6 MSR O1 116.61(11) 3 . ? O3 MSR O1 68.80(10) 3_545 . ? O7 MSR O1 131.21(12) 3_545 . ? O9 MSR O1 131.46(8) . . ? O4 MSR O1 68.59(10) 4_646 . ? O6 MSR O2 83.38(11) 3 1_655 ? O3 MSR O2 108.60(11) 3_545 1_655 ? O7 MSR O2 94.77(11) 3_545 1_655 ? O9 MSR O2 169.91(10) . 1_655 ? O4 MSR O2 107.72(10) 4_646 1_655 ? O1 MSR O2 57.58(5) . 1_655 ? O6 MSR Si1 101.65(7) 3 1_655 ? O3 MSR Si1 87.84(7) 3_545 1_655 ? O7 MSR Si1 115.28(9) 3_545 1_655 ? O9 MSR Si1 159.30(7) . 1_655 ? O4 MSR Si1 87.74(7) 4_646 1_655 ? O1 MSR Si1 28.05(4) . 1_655 ? O2 MSR Si1 29.53(4) 1_655 1_655 ? O6 MSR Mn 151.73(7) 3 3_545 ? O3 MSR Mn 30.72(7) 3_545 3_545 ? O7 MSR Mn 111.19(8) 3_545 3_545 ? O9 MSR Mn 102.87(8) . 3_545 ? O4 MSR Mn 76.42(8) 4_646 3_545 ? O1 MSR Mn 38.30(7) . 3_545 ? O2 MSR Mn 87.22(6) 1_655 3_545 ? Si1 MSR Mn 60.80(2) 1_655 3_545 ? O6 MSR Mn 100.60(7) 3 2_655 ? O3 MSR Mn 76.55(8) 3_545 2_655 ? O7 MSR Mn 163.23(8) 3_545 2_655 ? O9 MSR Mn 99.57(8) . 2_655 ? O4 MSR Mn 30.61(7) 4_646 2_655 ? O1 MSR Mn 38.19(7) . 2_655 ? O2 MSR Mn 86.71(6) 1_655 2_655 ? Si1 MSR Mn 60.77(2) 1_655 2_655 ? Mn MSR Mn 52.129(6) 3_545 2_655 ? O6 MSR Si2 21.06(6) 3 3 ? O3 MSR Si2 146.28(7) 3_545 3 ? O7 MSR Si2 102.62(8) 3_545 3 ? O9 MSR Si2 69.25(11) . 3 ? O4 MSR Si2 67.44(8) 4_646 3 ? O1 MSR Si2 121.14(10) . 3 ? O2 MSR Si2 102.70(10) 1_655 3 ? Si1 MSR Si2 115.43(4) 1_655 3 ? Mn MSR Si2 143.85(3) 3_545 3 ? Mn MSR Si2 93.31(3) 2_655 3 ? O6 MSR Si2 115.43(7) 3 3_545 ? O3 MSR Si2 66.78(8) 3_545 3_545 ? O7 MSR Si2 20.60(7) 3_545 3_545 ? O9 MSR Si2 76.27(11) . 3_545 ? O4 MSR Si2 146.31(7) 4_646 3_545 ? O1 MSR Si2 120.59(10) . 3_545 ? O2 MSR Si2 103.39(10) 1_655 3_545 ? Si1 MSR Si2 114.90(4) 1_655 3_545 ? Mn MSR Si2 92.67(3) 3_545 3_545 ? Mn MSR Si2 143.31(3) 2_655 3_545 ? Si2 MSR Si2 117.83(2) 3 3_545 ? O6 MSR H4 92.2(12) 3 . ? O3 MSR H4 75.4(12) 3_545 . ? O7 MSR H4 92.3(13) 3_545 . ? O9 MSR H4 12.2(11) . . ? O4 MSR H4 64.9(13) 4_646 . ? O1 MSR H4 119.5(11) . . ? O2 MSR H4 172.0(14) 1_655 . ? Si1 MSR H4 147.2(11) 1_655 . ? Mn MSR H4 93.7(11) 3_545 . ? Mn MSR H4 87.6(12) 2_655 . ? Si2 MSR H4 72.0(13) 3 . ? Si2 MSR H4 84.5(14) 3_545 . ? O4 Mn O3 179.6(2) 3_444 . ? O4 Mn O8 89.70(13) 3_444 4 ? O3 Mn O8 90.44(12) . 4 ? O4 Mn O8 90.33(13) 3_444 . ? O3 Mn O8 89.53(12) . . ? O8 Mn O8 179.88(18) 4 . ? O4 Mn O1 90.75(12) 3_444 3_455 ? O3 Mn O1 88.87(12) . 3_455 ? O8 Mn O1 80.71(13) 4 3_455 ? O8 Mn O1 99.40(13) . 3_455 ? O4 Mn O1 89.26(12) 3_444 2_655 ? O3 Mn O1 91.12(12) . 2_655 ? O8 Mn O1 99.28(12) 4 2_655 ? O8 Mn O1 80.61(13) . 2_655 ? O1 Mn O1 179.99(15) 3_455 2_655 ? O4 Mn Mn 97.14(13) 3_444 4_545 ? O3 Mn Mn 82.99(11) . 4_545 ? O8 Mn Mn 143.16(10) 4 4_545 ? O8 Mn Mn 36.73(10) . 4_545 ? O1 Mn Mn 135.01(10) 3_455 4_545 ? O1 Mn Mn 45.00(9) 2_655 4_545 ? O4 Mn Mn 82.88(11) 3_444 4 ? O3 Mn Mn 97.00(12) . 4 ? O8 Mn Mn 36.81(9) 4 4 ? O8 Mn Mn 143.31(11) . 4 ? O1 Mn Mn 45.03(9) 3_455 4 ? O1 Mn Mn 134.97(10) 2_655 4 ? Mn Mn Mn 179.96(8) 4_545 4 ? O4 Mn MSR 137.17(11) 3_444 3_455 ? O3 Mn MSR 42.47(11) . 3_455 ? O8 Mn MSR 79.91(8) 4 3_455 ? O8 Mn MSR 100.14(8) . 3_455 ? O1 Mn MSR 46.72(5) 3_455 3_455 ? O1 Mn MSR 133.27(6) 2_655 3_455 ? Mn Mn MSR 115.93(4) 4_545 3_455 ? Mn Mn MSR 64.07(3) 4 3_455 ? O4 Mn MSR 43.03(11) 3_444 2_655 ? O3 Mn MSR 137.32(11) . 2_655 ? O8 Mn MSR 100.30(8) 4 2_655 ? O8 Mn MSR 79.65(8) . 2_655 ? O1 Mn MSR 133.46(6) 3_455 2_655 ? O1 Mn MSR 46.55(5) 2_655 2_655 ? Mn Mn MSR 63.80(3) 4_545 2_655 ? Mn Mn MSR 116.19(4) 4 2_655 ? MSR Mn MSR 179.73(3) 3_455 2_655 ? O1 Si1 O4 114.33(19) 1_455 2_646 ? O1 Si1 O3 114.54(19) 1_455 . ? O4 Si1 O3 110.71(9) 2_646 . ? O1 Si1 O2 101.88(9) 1_455 . ? O4 Si1 O2 108.1(2) 2_646 . ? O3 Si1 O2 106.4(2) . . ? O1 Si1 MSR 49.35(6) 1_455 1_455 ? O4 Si1 MSR 124.38(13) 2_646 1_455 ? O3 Si1 MSR 124.47(13) . 1_455 ? O2 Si1 MSR 52.54(6) . 1_455 ? O1 Si1 MSR 121.40(17) 1_455 3_455 ? O4 Si1 MSR 122.49(12) 2_646 3_455 ? O3 Si1 MSR 32.26(12) . 3_455 ? O2 Si1 MSR 74.09(17) . 3_455 ? MSR Si1 MSR 102.77(4) 1_455 3_455 ? O1 Si1 MSR 121.45(17) 1_455 3_445 ? O4 Si1 MSR 32.74(11) 2_646 3_445 ? O3 Si1 MSR 122.34(11) . 3_445 ? O2 Si1 MSR 75.42(17) . 3_445 ? MSR Si1 MSR 102.54(4) 1_455 3_445 ? MSR Si1 MSR 113.938(18) 3_455 3_445 ? O6 Si2 O5 109.99(18) . . ? O6 Si2 O7 113.36(18) . . ? O5 Si2 O7 109.4(2) . . ? O6 Si2 O2 111.35(18) . . ? O5 Si2 O2 107.29(8) . . ? O7 Si2 O2 105.2(2) . . ? O6 Si2 MSR 33.82(10) . 3_445 ? O5 Si2 MSR 109.56(16) . 3_445 ? O7 Si2 MSR 136.90(14) . 3_445 ? O2 Si2 MSR 79.98(16) . 3_445 ? O6 Si2 MSR 113.42(11) . 3_455 ? O5 Si2 MSR 131.97(16) . 3_455 ? O7 Si2 MSR 33.06(11) . 3_455 ? O2 Si2 MSR 74.96(16) . 3_455 ? MSR Si2 MSR 117.83(2) 3_445 3_455 ? O6 Si2 H1 106.8(18) . . ? O5 Si2 H1 97.6(18) . . ? O7 Si2 H1 18.0(17) . . ? O2 Si2 H1 122.6(17) . . ? MSR Si2 H1 137.7(19) 3_445 . ? MSR Si2 H1 50.9(17) 3_455 . ? Si1 O1 Mn 131.6(2) 1_655 3_545 ? Si1 O1 Mn 131.8(2) 1_655 2_655 ? Mn O1 Mn 89.97(6) 3_545 2_655 ? Si1 O1 MSR 102.60(8) 1_655 . ? Mn O1 MSR 94.98(9) 3_545 . ? Mn O1 MSR 95.26(10) 2_655 . ? Si2 O2 Si1 132.68(12) . . ? Si2 O2 MSR 129.14(10) . 1_455 ? Si1 O2 MSR 97.92(8) . 1_455 ? Si1 O3 Mn 123.8(2) . . ? Si1 O3 MSR 127.53(17) . 3_455 ? Mn O3 MSR 106.81(14) . 3_455 ? Si1 O4 Mn 124.5(2) 2_666 3_556 ? Si1 O4 MSR 127.13(16) 2_666 4_656 ? Mn O4 MSR 106.36(14) 3_556 4_656 ? Si2 O5 Si2 156.6(3) 2_556 . ? Si2 O6 MSR 125.12(14) . 3_445 ? Si2 O7 MSR 126.34(16) . 3_455 ? Si2 O7 H1 111(6) . . ? MSR O7 H1 122(6) 3_455 . ? Mn O8 Mn 106.47(8) 4_545 . ? Mn O8 H2 97(9) 4_545 . ? Mn O8 H2 145(8) . . ? MSR O9 H3 121(3) . . ? MSR O9 H4 107(6) . . ? H3 O9 H4 121(7) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O7 H1 O6 0.65(5) 1.94(5) 2.578(4) 172(8) 4_556 yes O8 H2 O9 0.48(6) 2.83(5) 2.848(3) 87(6) . yes O9 H3 O6 0.90(6) 1.86(6) 2.717(4) 158(5) . yes O9 H4 O8 0.61(5) 2.29(5) 2.848(3) 152(8) . yes _refine_diff_density_max 0.705 _refine_diff_density_min -0.459 _refine_diff_density_rms 0.099 _shelx_res_file ; TITL Stron in C2 stron.res created by SHELXL-2018/3 at 01:56:07 on 21-Apr-2020 CELL 0.71073 9.1575 6.2857 12.0431 90.000 91.744 90.000 ZERR 2.00 0.0004 0.0004 0.0006 0.000 0.004 0.000 LATT -7 SYMM -X, Y, -Z SFAC O SI CA MN SR H FE UNIT 34 7.96 0.84 3.9 3.22 16 0.1 L.S. 6 BOND $H FMAP 2 PLAN 20 HTAB EQIV $1 -x+1/2, y+1/2, -z+1 HTAB O7 O6_$1 HTAB O8 O9 HTAB O9 O6 HTAB O9 O8 SIZE 0.07 0.07 0.06 OMIT 0 0 1 OMIT -2 0 6 EXYZ MSR MCA EADP MSR MCA ACTA TWIN -1 0 0 0 -1 0 0 0 -1 SUMP 0.795 0.0 1 2 WGHT 0.025000 0.143600 BASF 0.07634 FVAR 0.11053 0.79506 MSR 5 0.706951 0.014887 0.263754 21.00000 0.01615 0.01279 = 0.00829 -0.00113 0.00274 -0.00460 MCA 3 0.706951 0.014887 0.263754 -21.00000 0.01615 0.01279 = 0.00829 -0.00113 0.00274 -0.00460 MN 4 0.250052 0.266372 0.000014 11.00000 0.00791 0.00685 = 0.00658 0.00046 0.00147 0.00033 SI1 2 0.037047 0.015963 0.149766 11.00000 0.00677 0.00777 = 0.00556 -0.00140 0.00028 0.00079 SI2 2 0.104782 0.005389 0.398177 11.00000 0.01316 0.01251 = 0.00519 0.00001 -0.00031 -0.00184 O1 1 0.874930 0.016338 0.092480 11.00000 0.00804 0.01108 = 0.00974 0.00108 -0.00183 -0.00213 O2 1 0.000344 0.019380 0.284838 11.00000 0.01077 0.01727 = 0.00741 0.00080 -0.00015 -0.00017 O3 1 0.132467 0.229392 0.126500 11.00000 0.01020 0.00889 = 0.01064 -0.00118 0.00311 -0.00086 O4 1 0.868443 0.803891 0.874633 11.00000 0.01027 0.01068 = 0.00650 -0.00057 0.00075 -0.00232 O5 1 0.000000 -0.046752 0.500000 10.50000 0.03381 0.02677 = 0.01091 0.00000 0.00989 0.00000 O6 1 0.225320 -0.175061 0.388383 11.00000 0.01704 0.01648 = 0.01199 0.00056 -0.00256 0.00419 O7 1 0.173223 0.242304 0.414270 11.00000 0.03705 0.01695 = 0.01451 -0.00062 -0.01080 -0.00735 O8 1 0.365302 0.015950 0.045390 11.00000 0.00772 0.00922 = 0.01034 0.00101 0.00039 0.00319 O9 1 0.432780 0.040409 0.277451 11.00000 0.02154 0.03623 = 0.02592 -0.00086 0.00606 -0.00880 H1 6 0.202285 0.253222 0.463439 11.00000 10.04000 H2 6 0.412783 -0.017254 0.044597 11.00000 10.04000 H3 6 0.383764 -0.052524 0.318679 11.00000 10.04000 H4 6 0.408366 0.068216 0.231804 11.00000 10.04000 HKLF 4 REM Stron in C2 REM wR2 = 0.0483, GooF = S = 1.068, Restrained GooF = 1.068 for all data REM R1 = 0.0202 for 2009 Fo > 4sig(Fo) and 0.0232 for all 2178 data REM 128 parameters refined using 2 restraints END WGHT 0.0248 0.1244 REM Instructions for potential hydrogen bonds EQIV $5 -x+1, y, -z HTAB O8 O8_$5 HTAB O9 O6 REM Highest difference peak 0.705, deepest hole -0.459, 1-sigma level 0.099 Q1 1 0.6785 0.0118 0.2174 11.00000 0.05 0.70 Q2 1 0.6421 0.0224 0.2741 11.00000 0.05 0.59 Q3 1 0.3883 0.0164 0.1220 11.00000 0.05 0.54 Q4 1 0.7351 -0.0519 0.2772 11.00000 0.05 0.50 Q5 1 0.0268 0.0115 0.3403 11.00000 0.05 0.45 Q6 1 0.0489 0.0159 0.4600 11.00000 0.05 0.43 Q7 1 0.0201 -0.0001 0.2247 11.00000 0.05 0.40 Q8 1 0.7435 0.0784 0.2629 11.00000 0.05 0.40 Q9 1 0.2878 0.2594 0.0610 11.00000 0.05 0.38 Q10 1 0.6793 0.0088 0.3292 11.00000 0.05 0.38 Q11 1 0.9294 0.0185 0.1280 11.00000 0.05 0.35 Q12 1 -0.1128 0.0131 0.3594 11.00000 0.05 0.34 Q13 1 0.4527 0.0127 0.3226 11.00000 0.05 0.32 Q14 1 0.2117 0.2687 -0.0619 11.00000 0.05 0.32 Q15 1 0.9056 0.7670 0.9251 11.00000 0.05 0.30 Q16 1 0.3634 0.0179 0.2012 11.00000 0.05 0.29 Q17 1 -0.0141 0.0137 0.0858 11.00000 0.05 0.29 Q18 1 0.0474 0.0073 0.5213 11.00000 0.05 0.29 Q19 1 0.2132 -0.1168 0.3429 11.00000 0.05 0.28 Q20 1 0.2992 0.0018 -0.0005 11.00000 0.05 0.28 ; _shelx_res_checksum 25061 _shelx_hkl_file ; -1 -1 0 37.96 0.79 -2 -2 0 157.55 2.94 -2 -2 0 156.11 2.93 2 2 0 149.14 3.09 2 2 0 152.76 3.04 2 2 0 151.99 3.09 2 2 0 153.39 3.05 -3 -3 0 180.63 3.51 -3 -3 0 181.26 3.51 3 3 0 184.22 3.72 3 3 0 185.93 3.82 3 3 0 188.67 3.73 3 3 0 175.24 3.82 -4 -4 0 29.82 0.80 4 4 0 32.71 1.02 4 4 0 33.09 1.02 4 4 0 31.93 1.02 4 4 0 31.27 1.03 5 5 0 37.04 1.26 5 5 0 36.39 1.19 5 5 0 36.53 1.29 6 6 0 12.01 0.86 7 7 0 8.55 0.87 6 8 0 6.06 0.66 5 7 0 18.88 0.91 4 6 0 4.48 0.44 4 6 0 4.64 0.45 3 5 0 17.87 0.60 3 5 0 17.26 0.58 2 4 0 79.66 1.68 2 4 0 78.10 1.67 1 3 0 15.59 0.45 1 3 0 14.64 0.43 0 2 0 227.15 4.25 0 2 0 209.96 4.38 0 2 0 217.61 4.10 0 2 0 216.40 4.38 0 2 0 216.54 4.24 0 -2 0 225.65 4.11 -1 1 0 74.00 1.61 -1 1 0 75.34 1.57 -1 1 0 73.82 1.67 -1 1 0 77.34 1.63 1 -1 0 72.15 1.46 1 -1 0 72.60 1.66 1 -1 0 72.46 1.47 1 -1 0 73.31 1.65 1 -1 0 77.21 1.58 1 -1 0 73.66 1.61 -2 0 0 196.90 3.68 -2 0 0 195.60 3.91 -2 0 0 197.74 4.09 -2 0 0 175.86 3.88 -2 0 0 190.94 3.65 -2 0 0 185.82 3.78 -2 0 0 192.99 4.08 2 0 0 202.35 3.92 2 0 0 194.60 3.91 2 0 0 194.84 4.10 2 0 0 202.33 4.11 -3 -1 0 139.27 2.89 -3 -1 0 138.69 2.62 -3 -1 0 135.25 2.61 -3 -1 0 139.01 3.01 -3 -1 0 137.72 2.94 3 1 0 139.81 3.00 3 1 0 136.32 2.98 3 1 0 140.06 3.11 3 1 0 135.33 3.12 -4 -2 0 10.07 0.51 -4 -2 0 10.70 0.57 4 2 0 7.79 0.55 4 2 0 8.18 0.56 4 2 0 9.65 0.60 4 2 0 8.52 0.57 -5 -3 0 58.81 1.59 5 3 0 57.18 1.71 5 3 0 60.83 1.79 5 3 0 57.22 1.77 5 3 0 61.28 1.75 -6 -4 0 14.82 0.75 6 4 0 16.50 0.95 6 4 0 17.20 0.94 7 5 0 31.05 1.43 7 5 0 30.60 1.33 8 6 0 18.61 1.23 9 7 0 1.10 0.66 4 8 0 13.83 0.73 3 7 0 42.33 1.25 2 6 0 6.59 0.45 2 6 0 8.02 0.47 1 5 0 29.88 0.90 1 5 0 30.66 0.89 1 5 0 29.67 0.87 1 5 0 29.35 0.89 0 4 0 1000.00 19.18 0 4 0 970.69 18.22 0 4 0 972.93 17.54 0 4 0 905.97 19.42 0 4 0 989.54 18.22 -1 3 0 14.46 0.63 -1 3 0 13.22 0.59 -1 3 0 13.76 0.57 -1 3 0 14.10 0.60 -1 3 0 14.56 0.63 1 -3 0 11.13 0.52 -2 2 0 145.88 3.40 -2 2 0 153.17 3.28 -2 2 0 150.79 3.15 -2 2 0 152.03 3.39 -2 2 0 149.96 3.25 2 -2 0 144.09 2.89 2 -2 0 149.91 2.92 2 -2 0 149.75 3.22 2 -2 0 149.53 3.30 -3 1 0 143.93 3.09 -3 1 0 134.80 3.13 -3 1 0 137.60 3.29 3 -1 0 141.26 3.27 3 -1 0 143.79 2.92 3 -1 0 140.87 2.92 -4 0 0 43.47 1.21 -4 0 0 42.98 1.19 -4 0 0 42.80 1.35 -4 0 0 43.48 1.35 -4 0 0 42.66 1.36 4 0 0 40.96 1.40 4 0 0 43.01 1.38 -5 -1 0 59.07 1.67 -5 -1 0 54.82 1.37 -5 -1 0 57.06 1.69 -5 -1 0 54.40 1.41 -5 -1 0 56.72 1.69 5 1 0 53.66 1.78 5 1 0 58.75 1.82 5 1 0 55.88 1.73 -6 -2 0 24.91 1.10 -6 -2 0 26.74 1.11 6 2 0 24.35 1.20 6 2 0 25.81 1.18 6 2 0 25.07 1.22 -7 -3 0 41.71 1.50 7 3 0 42.89 1.74 7 3 0 41.36 1.65 8 4 0 14.56 1.12 8 4 0 14.09 1.07 9 5 0 0.37 0.60 9 5 0 0.54 0.55 10 6 0 27.96 1.74 3 9 0 5.59 0.58 2 8 0 16.30 0.86 1 7 0 3.27 0.46 0 6 0 73.64 1.93 0 6 0 74.13 2.06 0 6 0 76.97 2.08 -1 5 0 31.82 1.18 -1 5 0 30.23 1.17 -1 5 0 28.64 1.10 -1 5 0 31.12 1.12 -1 5 0 30.70 1.00 -2 4 0 78.03 2.18 -2 4 0 75.33 1.95 -2 4 0 78.78 2.15 -2 4 0 76.36 2.06 2 -4 0 72.74 1.90 -3 3 0 181.14 3.89 -3 3 0 186.82 4.22 -3 3 0 175.32 4.21 -3 3 0 175.19 4.02 3 -3 0 170.30 3.45 3 -3 0 178.44 4.02 3 -3 0 174.38 3.95 3 -3 0 173.85 3.48 -4 2 0 9.17 0.71 -4 2 0 6.82 0.61 -4 2 0 8.27 0.71 4 -2 0 8.20 0.56 4 -2 0 8.66 0.57 4 -2 0 9.13 0.66 4 -2 0 9.25 0.68 -5 1 0 54.19 1.61 -5 1 0 57.76 1.82 -5 1 0 56.20 1.86 -5 1 0 58.61 1.65 -5 1 0 57.54 1.84 5 -1 0 54.73 1.85 5 -1 0 56.41 1.64 5 -1 0 56.43 1.62 5 -1 0 55.79 1.83 -6 0 0 22.34 1.11 -6 0 0 24.27 1.14 -6 0 0 23.92 1.03 -6 0 0 22.89 1.15 -6 0 0 23.01 0.97 6 0 0 24.38 1.21 6 0 0 22.95 1.16 -7 -1 0 72.41 2.27 -7 -1 0 70.82 2.24 -7 -1 0 71.80 1.87 -7 -1 0 72.57 1.90 7 1 0 74.50 2.46 7 1 0 75.65 2.40 -8 -2 0 43.04 1.70 -8 -2 0 43.08 1.68 8 2 0 42.14 1.83 8 2 0 42.00 1.88 -9 -3 0 3.23 0.66 9 3 0 3.29 0.76 9 3 0 3.25 0.75 10 4 0 0.60 0.62 10 4 0 0.28 0.62 11 5 0 0.39 0.69 11 5 0 1.57 0.83 1 9 0 4.90 0.68 0 8 0 126.52 3.34 -1 7 0 3.05 0.55 -1 7 0 2.94 0.58 -2 6 0 8.42 0.79 -2 6 0 7.91 0.73 -3 5 0 17.70 1.01 -3 5 0 17.51 0.94 -3 5 0 16.27 1.06 -4 4 0 32.04 1.38 -4 4 0 30.89 1.43 -4 4 0 31.23 1.31 -4 4 0 31.82 1.45 4 -4 0 27.57 0.83 4 -4 0 27.97 1.25 4 -4 0 28.97 0.87 -5 3 0 56.08 1.91 -5 3 0 54.25 2.02 -5 3 0 52.69 1.92 5 -3 0 57.14 1.94 5 -3 0 56.43 1.90 5 -3 0 56.53 1.60 5 -3 0 55.61 1.64 -6 2 0 22.34 1.27 -6 2 0 23.38 1.26 -6 2 0 23.36 1.22 -6 2 0 24.69 1.19 6 -2 0 23.36 1.11 6 -2 0 22.70 1.24 6 -2 0 23.40 1.27 6 -2 0 24.89 1.13 -7 1 0 73.20 2.42 -7 1 0 74.47 2.48 -7 1 0 72.18 2.43 -7 1 0 76.67 2.21 7 -1 0 71.94 2.49 7 -1 0 72.54 2.51 -8 0 0 39.48 1.74 -8 0 0 37.68 1.46 -8 0 0 38.68 1.48 -8 0 0 33.64 1.65 8 0 0 38.66 1.83 8 0 0 36.93 1.77 -9 -1 0 0.57 0.38 -9 -1 0 0.80 0.53 -9 -1 0 0.75 0.53 -9 -1 0 0.73 0.41 9 1 0 2.82 0.72 9 1 0 3.11 0.72 -10 -2 0 73.01 2.62 10 2 0 76.78 2.87 10 2 0 71.67 2.95 -11 -3 0 5.07 0.91 11 3 0 4.24 0.97 11 3 0 4.43 1.00 12 4 0 6.66 1.21 12 4 0 6.50 1.23 -1 9 0 5.20 0.85 -2 8 0 16.85 1.15 -2 8 0 17.23 1.23 -3 7 0 43.20 1.91 -3 7 0 40.91 1.75 -4 6 0 4.66 0.76 -4 6 0 3.65 0.75 -4 6 0 4.40 0.68 -5 5 0 36.30 1.69 -5 5 0 34.00 1.74 -5 5 0 37.25 1.60 -6 4 0 18.00 1.20 -6 4 0 16.17 1.25 -6 4 0 16.68 1.17 6 -4 0 15.24 0.90 6 -4 0 15.67 1.12 6 -4 0 15.30 0.89 -7 3 0 41.14 1.83 -7 3 0 42.03 1.97 -7 3 0 41.66 1.90 7 -3 0 41.71 1.87 7 -3 0 42.62 1.86 7 -3 0 44.70 1.64 7 -3 0 43.43 1.59 -8 2 0 41.29 1.90 -8 2 0 43.41 1.95 -8 2 0 42.61 1.98 8 -2 0 41.06 1.92 8 -2 0 41.38 1.95 -9 1 0 3.15 0.75 -9 1 0 3.54 0.78 -9 1 0 3.69 0.69 9 -1 0 0.58 0.56 -10 0 0 0.93 0.53 -10 0 0 0.89 0.63 -10 0 0 1.00 0.51 -10 0 0 1.32 0.62 10 0 0 0.40 0.64 10 0 0 1.31 0.67 -11 -1 0 0.46 0.46 -11 -1 0 1.05 0.69 11 1 0 0.56 0.72 11 1 0 0.49 0.65 -12 -2 0 53.07 2.50 12 2 0 54.46 2.82 12 2 0 54.49 2.68 13 3 0 2.24 1.00 -3 9 0 3.94 0.88 -4 8 0 13.26 1.22 -4 8 0 14.21 1.33 -5 7 0 20.11 1.44 -5 7 0 17.67 1.44 -6 6 0 9.74 1.18 -6 6 0 10.40 1.25 -6 6 0 10.23 1.11 -7 5 0 31.49 1.83 -7 5 0 30.98 1.69 -7 5 0 31.62 1.91 7 -5 0 31.94 1.22 7 -5 0 31.72 1.20 -8 4 0 16.02 1.44 -8 4 0 13.81 1.27 -8 4 0 14.85 1.30 8 -4 0 13.58 1.06 8 -4 0 13.94 1.27 8 -4 0 15.33 1.11 -9 3 0 3.77 0.89 -9 3 0 3.12 0.88 -9 3 0 2.56 0.77 9 -3 0 3.97 0.90 -10 2 0 69.23 2.84 -10 2 0 72.33 2.93 10 -2 0 73.89 3.00 -11 1 0 1.11 0.75 -11 1 0 0.40 0.65 11 -1 0 0.45 0.73 11 -1 0 0.18 0.72 -12 0 0 9.65 1.02 -12 0 0 11.46 1.44 -12 0 0 11.05 1.10 12 0 0 10.93 1.50 12 0 0 8.41 1.35 -13 -1 0 1.86 0.90 -13 -1 0 1.43 0.37 13 1 0 1.42 0.94 13 1 0 1.60 0.98 -6 8 0 6.45 1.23 -6 8 0 7.11 1.16 -7 7 0 8.80 1.29 -7 7 0 7.50 1.30 -8 6 0 18.36 1.72 -8 6 0 16.87 1.41 -8 6 0 14.59 1.58 -9 5 0 0.72 0.70 -9 5 0 0.47 0.82 -9 5 0 -0.56 0.63 9 -5 0 0.28 0.54 9 -5 0 -0.08 0.50 -10 4 0 1.05 0.76 -10 4 0 0.53 0.78 -10 4 0 1.19 0.82 10 -4 0 0.70 0.74 -11 3 0 4.38 1.06 -11 3 0 4.74 1.12 11 -3 0 5.25 1.14 -12 2 0 53.41 2.81 -12 2 0 55.05 2.80 12 -2 0 58.04 2.98 -13 1 0 1.30 0.89 13 -1 0 1.67 1.00 -9 7 0 3.64 1.23 -10 6 0 33.43 2.46 -10 6 0 27.53 2.17 -10 6 0 27.45 2.05 10 -6 0 30.20 1.21 10 -6 0 30.88 1.22 -11 5 0 0.61 0.89 -11 5 0 0.81 0.92 11 -5 0 0.26 0.71 -12 4 0 6.12 1.36 -12 4 0 5.55 1.30 -13 3 0 3.18 1.12 -13 3 0 2.26 1.08 13 -3 0 1.64 1.07 13 -3 1 16.10 1.97 -13 3 -1 13.30 1.77 -13 3 -1 12.45 1.73 -12 4 -1 0.67 0.93 -12 4 -1 0.36 0.91 11 -5 1 -0.05 0.67 -11 5 -1 2.48 1.01 -11 5 -1 1.82 1.00 10 -6 1 2.84 0.51 -10 6 -1 4.02 1.28 -10 6 -1 2.67 1.06 -10 6 -1 1.61 1.00 -9 7 -1 12.66 1.82 13 -1 1 13.51 1.78 -13 1 -1 17.30 1.95 12 -2 1 44.84 2.65 -12 2 -1 43.47 2.50 -12 2 -1 46.02 2.54 11 -3 1 2.18 0.98 -11 3 -1 3.52 1.07 -11 3 -1 2.64 0.93 10 -4 1 81.18 3.33 10 -4 1 82.52 2.84 -10 4 -1 84.14 3.48 -10 4 -1 79.98 3.30 -10 4 -1 86.62 3.57 9 -5 1 33.13 1.53 9 -5 1 34.10 1.51 -9 5 -1 31.32 2.03 -9 5 -1 30.67 2.15 -9 5 -1 31.02 1.93 -8 6 -1 -0.03 0.69 -8 6 -1 1.08 0.79 -8 6 -1 -0.21 0.63 -7 7 -1 0.65 0.78 -7 7 -1 1.52 0.92 -6 8 -1 45.26 2.35 -6 8 -1 45.40 2.53 13 1 1 15.22 1.80 13 1 1 14.40 1.80 -13 -1 -1 15.96 0.83 -13 -1 -1 14.16 1.65 12 0 1 1.37 0.87 12 0 1 1.32 0.88 -12 0 -1 0.88 0.60 -12 0 -1 1.55 0.84 -12 0 -1 1.17 0.59 11 -1 1 1.35 0.82 11 -1 1 1.17 0.80 -11 1 -1 0.61 0.71 -11 1 -1 0.72 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